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MMsINC code: MMs00850257

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O1CC(=O)N(c2cc(ccc12)C)C(C(=O)NCc1cccnc1)C

InChI:

InChI=1/C18H19N3O3/c1-12-5-6-16-15(8-12)21(17(22)11-24-16)13(2)18(23)20-10-14-4-3-7-19-9-14/h3-9,13H,10-11H2,1-2H3,(H,20,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1791 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -3.16366	SlogP: 2.08672	Reactive groups: 0

Topological Properties
Globularity: 0.0650497	Sterimol/B1: 1.969	Sterimol/B2: 3.68311	Sterimol/B3: 4.05811
Sterimol/B4: 8.8511	Sterimol/L: 16.5985

Surface and Volume Properties
Accessible surface: 583.352	Positive charged surface: 389.423	Negative charged surface: 193.929	Volume: 309.375
Hydrophobic surface: 476.616	Hydrophilic surface: 106.736

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.